N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 226821
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H34N2O3/c1-27-20-9-7-19(8-10-20)23(11-15-28-16-12-23)22(26)24-17-18-5-4-14-25-13-3-2-6-21(18)25/h7-10,18,21H,2-6,11-17H2,1H3,(H,24,26)/t18-,21+/m0/s1
• InChIKey: YRQHCXSQBVFHCJ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

登记号

• PubChem SID: 164282731
• PubChem CID: 71753971

理论计算性质

• Acid pKa: 15.667617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7875893
• LogD (pH = 7.4): 0.5319948
• Log P: 2.5856373
• 摩尔折射率: 111.155 cm^3
• 极化性: 43.54786 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds